methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate

C25H42O5 — CID 127032428

IUPACmethyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate
SMILESC=C1CCCC(C)(C)C1(O)CC/C(C)=C/CC[C@@]1(C)CC[C@H]([C@H](C)C(=O)OC)OO1
InChIInChI=1S/C25H42O5/c1-18(12-17-25(27)19(2)11-9-14-23(25,4)5)10-8-15-24(6)16-13-21(29-30-24)20(3)22(26)28-7/h10,20-21,27H,2,8-9,11-17H2,1,3-7H3/b18-10+/t20-,21+,24-,25?/m0/s1
InChIKeyRZBOFZRCMWQHOO-ADOAIBIASA-N
MW422.61 g/mol
LogP5.67
Rot. Bonds8

About methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate

methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate (PubChem CID 127032428) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate
PubChem CID127032428
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Namemethyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate
SMILESC=C1CCCC(C)(C)C1(O)CC/C(C)=C/CC[C@@]1(C)CC[C@H]([C@H](C)C(=O)OC)OO1
InChIInChI=1S/C25H42O5/c1-18(12-17-25(27)19(2)11-9-14-23(25,4)5)10-8-15-24(6)16-13-21(29-30-24)20(3)22(26)28-7/h10,20-21,27H,2,8-9,11-17H2,1,3-7H3/b18-10+/t20-,21+,24-,25?/m0/s1
InChIKeyRZBOFZRCMWQHOO-ADOAIBIASA-N
XLogP5.67
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate with MolForge

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Related Compounds

Plakortide N
CID 10090339
Nuapapuin B
CID 10783228
(-)-Muqubilin A
CID 21600068
Napapuin B
CID 71719105
Diacarnoxide B
CID 16104922
(2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid
CID 73356778
Epimuqubilin A
CID 21600069
(2R)-2-[(3R,6S)-6-[3-hydroxy-4-methylidene-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-methyldioxan-3-yl]propanoic acid
CID 101335827
muqubilin B
CID 10550177
epinuapapuin B
CID 44585444
(2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoic acid
CID 127030345
methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2,6-trimethylcyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate
CID 127032426

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate (CID 127032428) is methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate is C=C1CCCC(C)(C)C1(O)CC/C(C)=C/CC[C@@]1(C)CC[C@H]([C@H](C)C(=O)OC)OO1.
What is the InChIKey of methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate?
The InChIKey is RZBOFZRCMWQHOO-ADOAIBIASA-N. The full InChI is InChI=1S/C25H42O5/c1-18(12-17-25(27)19(2)11-9-14-23(25,4)5)10-8-15-24(6)16-13-21(29-30-24)20(3)22(26)28-7/h10,20-21,27H,2,8-9,11-17H2,1,3-7H3/b18-10+/t20-,21+,24-,25?/m0/s1.
What are the key properties of methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate?
methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate has a molecular weight of 422.61 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate is sourced from PubChem (CID 127032428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).